4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

C24H23N3O4S — CID 40974137

IUPAC4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C24H23N3O4S/c1-18(31-22-9-6-19(17-25)7-10-22)24(28)26-12-14-27(15-13-26)32(29,30)23-11-8-20-4-2-3-5-21(20)16-23/h2-11,16,18H,12-15H2,1H3/t18-/m1/s1
InChIKeyTUJIKUUKIHEAGA-GOSISDBHSA-N
MW449.53 g/mol
LogP3.01
Rot. Bonds5

About 4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 40974137) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID40974137
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C24H23N3O4S/c1-18(31-22-9-6-19(17-25)7-10-22)24(28)26-12-14-27(15-13-26)32(29,30)23-11-8-20-4-2-3-5-21(20)16-23/h2-11,16,18H,12-15H2,1H3/t18-/m1/s1
InChIKeyTUJIKUUKIHEAGA-GOSISDBHSA-N
XLogP3.01
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924756
4-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924760
4-[(2R)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 9151235
2-phenoxy-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 43003247
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
(2R)-2-(4-fluorophenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8933880
(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one
CID 42561110
(2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9414961
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 9493876
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
(2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119678251

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (CID 40974137) is 4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is TUJIKUUKIHEAGA-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-18(31-22-9-6-19(17-25)7-10-22)24(28)26-12-14-27(15-13-26)32(29,30)23-11-8-20-4-2-3-5-21(20)16-23/h2-11,16,18H,12-15H2,1H3/t18-/m1/s1.
What are the key properties of 4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 449.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 40974137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).